A benchmark study of molecular structure by experimental and theoretical methods: Equilibrium structure of uracil from gas-phase electron diffraction data and coupled-cluster calculations

Journal of Molecular Structure

Volumn 1050, Issue , 2013, Pages 114-121

  Vogt, Natalja ^a,b   Khaikin, Leonid S ^b   Grikina, Olga E ^b   Rykov, Anatolii N ^b  

^a UNIVERSITY OF ULM   (Germany)

^b MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

Anharmonic vibrational corrections; Benchmark study; Best ab initio structure; Coupled cluster calculations; Equilibrium structure by electron diffraction method; Uracil

Indexed keywords

AB INITIO STRUCTURE; BENCHMARK STUDY; COUPLED-CLUSTER CALCULATIONS; EQUILIBRIUM STRUCTURES; URACIL; VIBRATIONAL CORRECTIONS;

AROMATIC COMPOUNDS; CALCULATIONS; ELECTRON DIFFRACTION; NUCLEIC ACIDS; NUMERICAL METHODS; OPTIMIZATION;

EQUILIBRIUM CONSTANTS;

EID: 84881144125     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molstruc.2013.07.014     Document Type: Article

References (48)

1. N. Vogt, L. Khaikin, O.E. Grikina, A.N. Rykov, and J. Vogt J. Phys. Chem. A 112 2008 7662 7670
2. N. Vogt, O.V. Dorofeeva, V.A. Sipachev, and A.N. Rykov J. Phys. Chem. A 113 2009 13816 13823
3. G. Ferenczy, L. Harsányi, B. Rozsondai, and I. Hargittai J. Mol. Struct. 140 1986 71 77
4. A. Gahlmann, S.T. Park, and A.H. Zewail J. Am. Chem. Soc. 131 2009 2806 2808
5. V. Vaquero, M.E. Sanz, J.C. López, and J.L. Alonso J. Phys. Chem. A 111 2007 3443 3445
6. C. Puzzarini, and V. Barone Phys. Chem. Chem. Phys. 13 2011 7189 7197
7. P. Colarusso, K. Zhang, B. Guo, and P.F. Bernath Chem. Phys. Lett. 269 1997 39 48
8. L. Harshanyi, P. Császár, A. Császár, and J.E. Boggs Int. J. Quant. Chem. 29 1986 799 815
9. A.J. Barnes, M.A. Stuckey, and L. Le Gall Spectrochim. Acta A 40 1984 419 431
10. M.A. Palafox, and V.K. Rastogi Spectrochim. Acta A 58 2002 411 440
11. C. Puzzarini, M. Biczysko, and V. Barone J. Chem. Theory Comput. 7 2011 3702 3710
12. L.S. Khaikin, O.E. Grikina, N. Vogt, and N.F. Stepanov Russ. J. Phys. Chem. A 86 12 2012 1855 1861
13. K. Kuchitsu, N. Vogt, M. Tanimoto (Eds.), Structure Data of Free Polyatomic Molecules, Landolt-Börnstein, New Series, Springer: Berlin, Germany, vol. II/28A, 2006, 169p.
14. K. Kuchitsu, N. Vogt, M. Tanimoto (Eds.), Structure Data of Free Polyatomic Molecules, Landolt-Börnstein, New Series, Springer: Berlin, Germany, vol. II/28B, 2006, 192p.
15. K. Kuchitsu, N. Vogt, M. Tanimoto (Eds.), Structure Data of Free Polyatomic Molecules, Landolt-Börnstein, New Series, Springer: Berlin, Germany, vol. II/28C, 2007, 187p.
16. K. Kuchitsu, N. Vogt, M. Tanimoto (Eds.), Structure Data of Free Polyatomic Molecules, Landolt-Börnstein, New Series; Springer: Berlin, Germany, vol. II/28D, 2007, 229p.
17. K. Kuchitsu, N. Vogt, M. Tanimoto (Eds.), Structure Data of Free Polyatomic Molecules, Landolt-Börnstein, New Series, Springer: Berlin, Germany, vol. II/30, in press.
18. N. Vogt, J. Vogt, and J. Demaison J. Mol. Struct. 988 2011 119 127
19. V. Barone J. Chem. Phys. 122 2005 014108/1 014108/10
20. N. Vogt, Equilibrium Structure and its Determination for Some Biomolecules, Doctor of Science Thesis, Ulm-Moscow, 2012, 48p.
21. S. Shibata, K. Iijima, R. Tani, I. Nakamura, Rep. Fac Sci., Shizuoka University, 9 (1974) 33-40.
22. Yu.V. Vishnevsky J. Mol. Struct. 833 2007 30 41
23. G.D. Purvis, and R.J. Bartlett J. Chem. Phys. 76 1982 1910 1918
24. K. Raghavachari, G.W. Trucks, J.A. Pople, and M. Head-Gordon Chem. Phys. Lett. 157 1989 479 483
25. K.A. Peterson, and T.H. Dunning J. Chem. Phys. 117 2002 10548 10560
26. T.J. Lee, and P.R. Taylor Int. J. Quant. Chem. Symp. 23 1989 199 207
27. T.H. Dunning J. Chem. Phys. 90 1989 1007 1023
28. MOLPRO is a package of ab initio programs written by H-J. Werner, P.J. Knowles, F.R. Manby, M. Schütz, P. Celani, G. Knizia, T. Korona, R. Lindh, A. Mitrushenkov, G. Rauhut, T.B. Adler, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J. Dobbyn, F. Eckert, E. Goll, C. Hampel, A. Hesselmann, G. Hetzer, T. Hrenar, G. Jansen, C. Köppl, Y. Liu, A.W. Lloyd, R.A. Mata, A.J. May, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklaß, P. Palmieri, K. Pflüger, R. Pitzer, M. Reiher, T. Shiozaki, H. Stoll, A.J. Stone, R. Tarroni, T. Thorsteinsson, 2009.
29. C. Møller, and M.S. Plesset Phys. Rev. 46 1934 618 622
30. R.A. Kendall, T.H. Dunning, and J. Harrison J. Chem. Phys. 96 1992 6796 6806
31. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W.Wong, C. Gonzalez, J.A. Pople, Gaussian, Inc., Wallingford DT, 2004.
32. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery, J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G. A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, and D.J. Fox, Gaussian, Inc., Wallingford CT, 2010.
33. V.A. Sipachev in: Advances in Molecular Structure Research, I. Hargittai (Ed.) JAI:Greenwich, CN, vol. 5, 1999, pp. 263-311.
34. V.A. Sipachev Struct. Chem. 11 2000 167 172
35. V.A. Sipachev J. Mol. Struct. (Theochem.) 121 1985 143 151
36. V.A. Sipachev J. Mol. Struct. 567-568 2001 67 72
37. M. Iwasaki, and K. Hedberg J. Chem. Phys. 36 1962 2961 2963
38. K. Kuchitsu J. Chem. Phys. 44 1966 906 911
39. K. Kuchitsu, and S. Konaka J. Chem. Phys. 45 1966 4342 4347
40. G. Gundersen, S. Samdal, and H.M. Seip Least Squares Structural Refinement Program Based on Gas Electron Diffraction Data 1981 University of Oslo Oslo
41. L. Margulès, J. Demaison, and J.E. Boggs J. Phys. Chem. A 103 1999 7632 7638
42. L. Margulès, J. Demaison, and H.D. Rudolph J. Mol. Struct. 599 2001 23 30
43. T. Helgaker, W. Klopper, H. Koch, and J. Noga J. Chem. Phys. 106 1997 9639 9646
44. J. Demaison Mol. Phys. 105 2007 3109 3138
45. N. Vogt, J. Demaison, and H.D. Rudolph Struct. Chem. 22 2011 337 343
46. S. Thorwirth, M.E. Harding, D. Muders, and J. Gauss J. Mol. Spectrosc. 251 2008 220 223
47. C. Puzzarini, J.F. Stanton, and J. Gauss Int. Rev. Phys. Chem. 29 2010 273 367
48. C.C. Costain J. Chem. Phys. 29 1958 864 874